Stalis: A Computational Method for Template-Based Ab Initio Ligand Design.

ABSTRACT: Proteins interact with small molecules through specific molecular recognition, which is central to essential biological functions in living systems. Therefore, understanding such interactions is crucial for basic sciences and drug discovery. Here, we present Structure template-based ab initio ligand design solution (Stalis), a knowledge-based approach that uses structure templates from the Protein Data Bank libraries of whole ligands and their fragments and generates a set of molecules (virtual ligands) whose structures represent the pocket shape and chemical features of a given target binding site. Our benchmark performance evaluation shows that ligand structure-based virtual screening using virtual ligands from Stalis outperforms a receptor structure-based virtual screening using AutoDoc

SUBMITTER: Lee HS 

PROVIDER: S-EPMC6878116 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature